ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate

C32H37FN4O6 — CID 10153210

IUPACethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCN(C)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
InChIInChI=1S/C32H37FN4O6/c1-4-43-32(41)37-20-26(29(38)31(40)36-15-13-34(2)14-16-36)24-18-25(28(42-3)19-27(24)37)30(39)35-11-9-22(10-12-35)17-21-5-7-23(33)8-6-21/h5-8,18-20,22H,4,9-17H2,1-3H3
InChIKeyNZWPEOQPGNJRBB-UHFFFAOYSA-N
MW592.67 g/mol
LogP3.85
Rot. Bonds7

About ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate

ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate (PubChem CID 10153210) has the molecular formula C32H37FN4O6 and a molecular weight of 592.67 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate
PubChem CID10153210
Molecular FormulaC32H37FN4O6
Molecular Weight592.67 g/mol
Exact Mass592.27
IUPAC Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCN(C)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
InChIInChI=1S/C32H37FN4O6/c1-4-43-32(41)37-20-26(29(38)31(40)36-15-13-34(2)14-16-36)24-18-25(28(42-3)19-27(24)37)30(39)35-11-9-22(10-12-35)17-21-5-7-23(33)8-6-21/h5-8,18-20,22H,4,9-17H2,1-3H3
InChIKeyNZWPEOQPGNJRBB-UHFFFAOYSA-N
XLogP3.85
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate (CID 10153210) is ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate is CCOC(=O)n1cc(C(=O)C(=O)N2CCN(C)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21.
What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate?
The InChIKey is NZWPEOQPGNJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O6/c1-4-43-32(41)37-20-26(29(38)31(40)36-15-13-34(2)14-16-36)24-18-25(28(42-3)19-27(24)37)30(39)35-11-9-22(10-12-35)17-21-5-7-23(33)8-6-21/h5-8,18-20,22H,4,9-17H2,1-3H3.
What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate?
ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxylate is sourced from PubChem (CID 10153210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).